2-[1-[3-(dimethylamino)propyl]tetrazol-5-yl]sulfanylacetaldehyde

C8H15N5OS — CID 173388790

IUPAC2-[1-[3-(dimethylamino)propyl]tetrazol-5-yl]sulfanylacetaldehyde
SMILESCN(C)CCCn1nnnc1SCC=O
InChIInChI=1S/C8H15N5OS/c1-12(2)4-3-5-13-8(9-10-11-13)15-7-6-14/h6H,3-5,7H2,1-2H3
InChIKeySCTXWKQVEJXTRT-UHFFFAOYSA-N
MW229.31 g/mol
LogP-0.08
Rot. Bonds7

About 2-[1-[3-(dimethylamino)propyl]tetrazol-5-yl]sulfanylacetaldehyde

2-[1-[3-(dimethylamino)propyl]tetrazol-5-yl]sulfanylacetaldehyde (PubChem CID 173388790) has the molecular formula C8H15N5OS and a molecular weight of 229.31 g/mol. Its IUPAC name is 2-[1-[3-(dimethylamino)propyl]tetrazol-5-yl]sulfanylacetaldehyde.

Molecular Properties

Compound Name2-[1-[3-(dimethylamino)propyl]tetrazol-5-yl]sulfanylacetaldehyde
PubChem CID173388790
Molecular FormulaC8H15N5OS
Molecular Weight229.31 g/mol
Exact Mass229.10
IUPAC Name2-[1-[3-(dimethylamino)propyl]tetrazol-5-yl]sulfanylacetaldehyde
SMILESCN(C)CCCn1nnnc1SCC=O
InChIInChI=1S/C8H15N5OS/c1-12(2)4-3-5-13-8(9-10-11-13)15-7-6-14/h6H,3-5,7H2,1-2H3
InChIKeySCTXWKQVEJXTRT-UHFFFAOYSA-N
XLogP-0.08
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.31
LogP ≤ 5-0.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(dimethylamino)propyl]tetrazol-5-yl]sulfanylacetaldehyde?
The IUPAC name of 2-[1-[3-(dimethylamino)propyl]tetrazol-5-yl]sulfanylacetaldehyde (CID 173388790) is 2-[1-[3-(dimethylamino)propyl]tetrazol-5-yl]sulfanylacetaldehyde.
What is the SMILES notation for 2-[1-[3-(dimethylamino)propyl]tetrazol-5-yl]sulfanylacetaldehyde?
The canonical SMILES for 2-[1-[3-(dimethylamino)propyl]tetrazol-5-yl]sulfanylacetaldehyde is CN(C)CCCn1nnnc1SCC=O.
What is the InChIKey of 2-[1-[3-(dimethylamino)propyl]tetrazol-5-yl]sulfanylacetaldehyde?
The InChIKey is SCTXWKQVEJXTRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N5OS/c1-12(2)4-3-5-13-8(9-10-11-13)15-7-6-14/h6H,3-5,7H2,1-2H3.
What are the key properties of 2-[1-[3-(dimethylamino)propyl]tetrazol-5-yl]sulfanylacetaldehyde?
2-[1-[3-(dimethylamino)propyl]tetrazol-5-yl]sulfanylacetaldehyde has a molecular weight of 229.31 g/mol, XLogP of -0.08, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(dimethylamino)propyl]tetrazol-5-yl]sulfanylacetaldehyde is sourced from PubChem (CID 173388790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).